2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]acetamide

C27H23N5O2 — CID 108744683

About 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]acetamide

2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]acetamide (PubChem CID 108744683) has the molecular formula C27H23N5O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]acetamide
• PubChem CID: 108744683
• Molecular Formula: C27H23N5O2
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.19
• IUPAC Name: 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]acetamide
• SMILES: Cc1cc(C)c2onc(CC(=O)Nc3ccc(Nc4cc(-c5ccccc5)ncn4)cc3)c2c1
• InChI: InChI=1S/C27H23N5O2/c1-17-12-18(2)27-22(13-17)24(32-34-27)15-26(33)31-21-10-8-20(9-11-21)30-25-14-23(28-16-29-25)19-6-4-3-5-7-19/h3-14,16H,15H2,1-2H3,(H,31,33)(H,28,29,30)
• InChIKey: HTLMIFOZPNSWCI-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 92.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]acetamide?

The IUPAC name of 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]acetamide (CID 108744683) is 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]acetamide.

What is the SMILES notation for 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]acetamide?

The canonical SMILES for 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]acetamide is Cc1cc(C)c2onc(CC(=O)Nc3ccc(Nc4cc(-c5ccccc5)ncn4)cc3)c2c1.

What is the InChIKey of 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]acetamide?

The InChIKey is HTLMIFOZPNSWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2/c1-17-12-18(2)27-22(13-17)24(32-34-27)15-26(33)31-21-10-8-20(9-11-21)30-25-14-23(28-16-29-25)19-6-4-3-5-7-19/h3-14,16H,15H2,1-2H3,(H,31,33)(H,28,29,30).

What are the key properties of 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]acetamide?

2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]acetamide has a molecular weight of 449.51 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]acetamide is sourced from PubChem (CID 108744683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).